1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

C16H25F3IN5OS — CID 111688431

IUPAC1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C16H24F3N5OS.HI/c1-2-20-15(22-8-6-14(25)24-9-3-4-10-24)21-7-5-13-23-12(11-26-13)16(17,18)19;/h11H,2-10H2,1H3,(H2,20,21,22);1H
InChIKeyFQOADRJFNPZBGY-UHFFFAOYSA-N
MW519.38 g/mol
LogP2.89
Rot. Bonds7

About 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide

1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (PubChem CID 111688431) has the molecular formula C16H25F3IN5OS and a molecular weight of 519.38 g/mol. Its IUPAC name is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.

Molecular Properties

Compound Name1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
PubChem CID111688431
Molecular FormulaC16H25F3IN5OS
Molecular Weight519.38 g/mol
Exact Mass519.08
IUPAC Name1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
SMILESCCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)N1CCCC1.I
InChIInChI=1S/C16H24F3N5OS.HI/c1-2-20-15(22-8-6-14(25)24-9-3-4-10-24)21-7-5-13-23-12(11-26-13)16(17,18)19;/h11H,2-10H2,1H3,(H2,20,21,22);1H
InChIKeyFQOADRJFNPZBGY-UHFFFAOYSA-N
XLogP2.89
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.38
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N,N-dimethylpropanamide;hydroiodide
CID 111689365
methyl 3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanoate
CID 111689146
2-cyclopentyl-N-[2-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111688145
N-benzyl-3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]propanamide;hydroiodide
CID 111688479
1-ethyl-2-(2-hydroxyethyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111987702
1-ethyl-2-[2-(2-methylpiperidin-1-yl)ethyl]-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111688503
1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]-2-(3,3,3-trifluoropropyl)guanidine;hydroiodide
CID 111989348
2-butyl-1-ethyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689135
1-[2-(cyclohexen-1-yl)ethyl]-3-ethyl-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111687793
3-[[N-ethyl-N'-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]carbamimidoyl]amino]-N-(5-methyl-2-pyridinyl)propanamide;hydroiodide
CID 111688167
1-ethyl-2-(4-morpholin-4-ylbutyl)-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689753
1-ethyl-2-hexyl-3-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide
CID 111689951

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The IUPAC name of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide (CID 111688431) is 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide.
What is the SMILES notation for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The canonical SMILES for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is CCN/C(=N\CCc1nc(C(F)(F)F)cs1)NCCC(=O)N1CCCC1.I.
What is the InChIKey of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
The InChIKey is FQOADRJFNPZBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24F3N5OS.HI/c1-2-20-15(22-8-6-14(25)24-9-3-4-10-24)21-7-5-13-23-12(11-26-13)16(17,18)19;/h11H,2-10H2,1H3,(H2,20,21,22);1H.
What are the key properties of 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide?
1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide has a molecular weight of 519.38 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-(3-oxo-3-pyrrolidin-1-ylpropyl)-2-[2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethyl]guanidine;hydroiodide is sourced from PubChem (CID 111688431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).